2-{[(2-methyl-2H-indazol-3-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol

• ChemBase编号: 789157
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c2c(nn1C)cccc2)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1n(C)nc2c1cccc2)Cc1cscc1)CO
• InChI: InChI=1S/C18H23N3OS/c1-3-15(12-22)21(10-14-8-9-23-13-14)11-18-16-6-4-5-7-17(16)19-20(18)2/h4-9,13,15,22H,3,10-12H2,1-2H3
• InChIKey: YLGGIGUBJKTQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methyl-2H-indazol-3-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(2-methylindazol-3-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(2-methyl-2H-indazol-3-yl)methyl](3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64864
• LogD (pH = 7.4): 2.4186094
• Log P: 3.3917413
• 摩尔折射率: 106.4133 cm^3
• 极化性: 37.85312 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.29
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7